2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethylsulfanylmethyl]-2-(4-methylsulfonylphenyl)-1,3-dioxolane

C21H22F2O5S2 — CID 139706500

IUPAC2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethylsulfanylmethyl]-2-(4-methylsulfonylphenyl)-1,3-dioxolane
SMILESCC(SCC1(c2ccc(S(C)(=O)=O)cc2)OCCO1)C1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C21H22F2O5S2/c1-14(20(12-28-20)18-8-5-16(22)11-19(18)23)29-13-21(26-9-10-27-21)15-3-6-17(7-4-15)30(2,24)25/h3-8,11,14H,9-10,12-13H2,1-2H3
InChIKeyDMUSWSDBYXHVPV-UHFFFAOYSA-N
MW456.53 g/mol
LogP3.62
Rot. Bonds7

About 2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethylsulfanylmethyl]-2-(4-methylsulfonylphenyl)-1,3-dioxolane

2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethylsulfanylmethyl]-2-(4-methylsulfonylphenyl)-1,3-dioxolane (PubChem CID 139706500) has the molecular formula C21H22F2O5S2 and a molecular weight of 456.53 g/mol. Its IUPAC name is 2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethylsulfanylmethyl]-2-(4-methylsulfonylphenyl)-1,3-dioxolane.

Molecular Properties

Compound Name2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethylsulfanylmethyl]-2-(4-methylsulfonylphenyl)-1,3-dioxolane
PubChem CID139706500
Molecular FormulaC21H22F2O5S2
Molecular Weight456.53 g/mol
Exact Mass456.09
IUPAC Name2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethylsulfanylmethyl]-2-(4-methylsulfonylphenyl)-1,3-dioxolane
SMILESCC(SCC1(c2ccc(S(C)(=O)=O)cc2)OCCO1)C1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C21H22F2O5S2/c1-14(20(12-28-20)18-8-5-16(22)11-19(18)23)29-13-21(26-9-10-27-21)15-3-6-17(7-4-15)30(2,24)25/h3-8,11,14H,9-10,12-13H2,1-2H3
InChIKeyDMUSWSDBYXHVPV-UHFFFAOYSA-N
XLogP3.62
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethylsulfanylmethyl]-2-(4-methylsulfonylphenyl)-1,3-dioxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US9771320, Example 49
CID 118220789
US9771320, Example 73
CID 118220699
US9771320, Example 50
CID 118220747
(5Z)-5-[(4-methylphenyl)sulfonylmethylidene]-2,4-diphenyl-2,4-bis(trifluoromethyl)-1,3-dioxolane
CID 134932226
(2R,3R,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]oxolane
CID 139047866
2-Phenyl-2-{1,1,2-trifluoro-2-[(p-tolyl)sulfanyl]ethyl}-1,3-dioxolane
CID 172052528
2-[3-(3-Fluorophenyl)-5,5-dimethyl-2-(4-methylsulfonylphenyl)furan-2-yl]oxyacetic acid
CID 17882346
4-(3,5-Difluorophenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-thione
CID 18386080
2-[4'-[(Difluoromethyl)thio][1,1'-biphenyl]-4-yl]-2-methyl-1,3-dioxolane
CID 18786432
3-(3-fluorophenyl)-5,5-dimethyl-2-methylsulfanyl-4-(4-methylsulfonylphenyl)-2H-furan
CID 18788478
3-(4-fluorophenyl)-2-methoxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan
CID 18788481
3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2-propan-2-yloxy-2H-furan
CID 18788483

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethylsulfanylmethyl]-2-(4-methylsulfonylphenyl)-1,3-dioxolane?
The IUPAC name of 2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethylsulfanylmethyl]-2-(4-methylsulfonylphenyl)-1,3-dioxolane (CID 139706500) is 2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethylsulfanylmethyl]-2-(4-methylsulfonylphenyl)-1,3-dioxolane.
What is the SMILES notation for 2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethylsulfanylmethyl]-2-(4-methylsulfonylphenyl)-1,3-dioxolane?
The canonical SMILES for 2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethylsulfanylmethyl]-2-(4-methylsulfonylphenyl)-1,3-dioxolane is CC(SCC1(c2ccc(S(C)(=O)=O)cc2)OCCO1)C1(c2ccc(F)cc2F)CO1.
What is the InChIKey of 2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethylsulfanylmethyl]-2-(4-methylsulfonylphenyl)-1,3-dioxolane?
The InChIKey is DMUSWSDBYXHVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2O5S2/c1-14(20(12-28-20)18-8-5-16(22)11-19(18)23)29-13-21(26-9-10-27-21)15-3-6-17(7-4-15)30(2,24)25/h3-8,11,14H,9-10,12-13H2,1-2H3.
What are the key properties of 2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethylsulfanylmethyl]-2-(4-methylsulfonylphenyl)-1,3-dioxolane?
2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethylsulfanylmethyl]-2-(4-methylsulfonylphenyl)-1,3-dioxolane has a molecular weight of 456.53 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethylsulfanylmethyl]-2-(4-methylsulfonylphenyl)-1,3-dioxolane is sourced from PubChem (CID 139706500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).